[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C28H20N4O5 — CID 135544688

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESN#C/C(=C(/O)COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H20N4O5/c29-15-20(25-30-21-12-6-7-13-22(21)31-25)24(33)16-37-28(36)23(14-17-8-2-1-3-9-17)32-26(34)18-10-4-5-11-19(18)27(32)35/h1-13,23,33H,14,16H2,(H,30,31)/b24-20-
InChIKeyNLSUULUEQLZFLF-GFMRDNFCSA-N
MW492.49 g/mol
LogP3.81
Rot. Bonds7

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 135544688) has the molecular formula C28H20N4O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID135544688
Molecular FormulaC28H20N4O5
Molecular Weight492.49 g/mol
Exact Mass492.14
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESN#C/C(=C(/O)COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H20N4O5/c29-15-20(25-30-21-12-6-7-13-22(21)31-25)24(33)16-37-28(36)23(14-17-8-2-1-3-9-17)32-26(34)18-10-4-5-11-19(18)27(32)35/h1-13,23,33H,14,16H2,(H,30,31)/b24-20-
InChIKeyNLSUULUEQLZFLF-GFMRDNFCSA-N
XLogP3.81
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 136679198
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 137295295
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 135466319
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 135847672
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 135544688) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is N#C/C(=C(/O)COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is NLSUULUEQLZFLF-GFMRDNFCSA-N. The full InChI is InChI=1S/C28H20N4O5/c29-15-20(25-30-21-12-6-7-13-22(21)31-25)24(33)16-37-28(36)23(14-17-8-2-1-3-9-17)32-26(34)18-10-4-5-11-19(18)27(32)35/h1-13,23,33H,14,16H2,(H,30,31)/b24-20-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 492.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 135544688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).